data_XIL
# 
_chem_comp.id                                    XIL 
_chem_comp.name                                  3-HYDROXY-4-(3,4,5-TRIHYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)-PIPERIDIN-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H17 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-10-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        263.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XIL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1J01 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
XIL C1     C1     C 0 1 N N S 16.939 65.278 38.689 -0.205 -0.045 0.834  C1     XIL 1  
XIL C2     C2     C 0 1 N N R 16.736 64.264 39.823 -0.895 -0.645 2.062  C2     XIL 2  
XIL O2     O2     O 0 1 N N N 17.611 63.163 39.627 -2.312 -0.540 1.913  O2     XIL 3  
XIL C3     C3     C 0 1 N N S 15.286 63.764 39.853 -0.450 0.121  3.312  C3     XIL 4  
XIL O3     O3     O 0 1 N N N 15.075 62.968 41.013 -0.969 -0.520 4.479  O3     XIL 5  
XIL C4     C4     C 0 1 N N R 14.307 64.934 39.857 1.082  0.131  3.361  C4     XIL 6  
XIL O4     O4     O 0 1 N N N 12.986 64.439 39.710 1.520  0.968  4.434  O4     XIL 7  
XIL C5     C5     C 0 1 N N N 14.626 65.900 38.709 1.622  0.672  2.036  C5     XIL 8  
XIL O5     O5     O 0 1 N N N 15.995 66.354 38.807 1.209  -0.173 0.964  O5     XIL 9  
XIL "N1'"  "N1'"  N 0 1 N N N 20.301 67.776 35.697 -0.130 1.205  -4.005 "N1'"  XIL 10 
XIL "C2'"  "C2'"  C 0 1 N N N 20.340 68.338 37.000 0.231  -0.074 -3.901 "C2'"  XIL 11 
XIL "C3'"  "C3'"  C 0 1 N N S 19.648 67.693 38.053 0.040  -0.891 -2.655 "C3'"  XIL 12 
XIL "O2'"  "O2'"  O 0 1 N N N 21.192 69.177 37.263 0.743  -0.606 -4.863 "O2'"  XIL 13 
XIL "O3'"  "O3'"  O 0 1 N N N 19.226 68.461 39.162 1.208  -1.681 -2.422 "O3'"  XIL 14 
XIL "C4'"  "C4'"  C 0 1 N N R 18.550 66.655 37.644 -0.197 0.031  -1.458 "C4'"  XIL 15 
XIL "O4'"  "O4'"  O 0 1 N N N 18.277 65.824 38.768 -0.639 -0.737 -0.337 "O4'"  XIL 16 
XIL "C5'"  "C5'"  C 0 1 N N N 19.028 65.850 36.431 -1.275 1.053  -1.839 "C5'"  XIL 17 
XIL "C6'"  "C6'"  C 0 1 N N N 19.271 66.834 35.322 -0.712 1.981  -2.916 "C6'"  XIL 18 
XIL H1     H1     H 0 1 N N N 16.788 64.759 37.713 -0.468 1.008  0.751  H1     XIL 19 
XIL H2     H2     H 0 1 N N N 16.958 64.763 40.794 -0.615 -1.694 2.161  H2     XIL 20 
XIL HO2    HO2    H 0 1 N N N 17.485 62.535 40.329 -2.547 -1.031 1.114  HO2    XIL 21 
XIL H3     H3     H 0 1 N N N 15.108 63.152 38.937 -0.819 1.146  3.263  H3     XIL 22 
XIL HO3    HO3    H 0 1 N N N 14.177 62.658 41.031 -0.665 -0.005 5.239  HO3    XIL 23 
XIL H4     H4     H 0 1 N N N 14.399 65.483 40.822 1.448  -0.883 3.517  H4     XIL 24 
XIL HO4    HO4    H 0 1 N N N 12.376 65.167 39.712 2.487  0.948  4.426  HO4    XIL 25 
XIL H51    1H5    H 0 1 N N N 14.405 65.450 37.712 1.237  1.679  1.872  H51    XIL 26 
XIL H52    2H5    H 0 1 N N N 13.906 66.750 38.667 2.710  0.704  2.074  H52    XIL 27 
XIL "HN'"  "HN'"  H 0 1 N N N 21.018 68.050 35.025 0.001  1.646  -4.858 "HN'"  XIL 28 
XIL "H3'"  "H3'"  H 0 1 N N N 20.524 67.117 38.431 -0.821 -1.547 -2.782 "H3'"  XIL 29 
XIL "HO'"  "HO'"  H 0 1 N N N 18.761 68.028 39.868 1.318  -2.252 -3.194 "HO'"  XIL 30 
XIL "H4'"  "H4'"  H 0 1 N N N 17.605 67.167 37.346 0.726  0.550  -1.205 "H4'"  XIL 31 
XIL "H5'1" "1H5'" H 0 0 N N N 19.913 65.209 36.651 -2.151 0.533  -2.227 "H5'1" XIL 32 
XIL "H5'2" "2H5'" H 0 0 N N N 18.328 65.030 36.144 -1.552 1.637  -0.962 "H5'2" XIL 33 
XIL "H6'1" "1H6'" H 0 0 N N N 18.331 67.348 35.011 -1.513 2.606  -3.309 "H6'1" XIL 34 
XIL "H6'2" "2H6'" H 0 0 N N N 19.507 66.323 34.359 0.056  2.617  -2.477 "H6'2" XIL 35 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
XIL C1    C2     SING N N 1  
XIL C1    O5     SING N N 2  
XIL C1    "O4'"  SING N N 3  
XIL C1    H1     SING N N 4  
XIL C2    O2     SING N N 5  
XIL C2    C3     SING N N 6  
XIL C2    H2     SING N N 7  
XIL O2    HO2    SING N N 8  
XIL C3    O3     SING N N 9  
XIL C3    C4     SING N N 10 
XIL C3    H3     SING N N 11 
XIL O3    HO3    SING N N 12 
XIL C4    O4     SING N N 13 
XIL C4    C5     SING N N 14 
XIL C4    H4     SING N N 15 
XIL O4    HO4    SING N N 16 
XIL C5    O5     SING N N 17 
XIL C5    H51    SING N N 18 
XIL C5    H52    SING N N 19 
XIL "N1'" "C2'"  SING N N 20 
XIL "N1'" "C6'"  SING N N 21 
XIL "N1'" "HN'"  SING N N 22 
XIL "C2'" "C3'"  SING N N 23 
XIL "C2'" "O2'"  DOUB N N 24 
XIL "C3'" "O3'"  SING N N 25 
XIL "C3'" "C4'"  SING N N 26 
XIL "C3'" "H3'"  SING N N 27 
XIL "O3'" "HO'"  SING N N 28 
XIL "C4'" "O4'"  SING N N 29 
XIL "C4'" "C5'"  SING N N 30 
XIL "C4'" "H4'"  SING N N 31 
XIL "C5'" "C6'"  SING N N 32 
XIL "C5'" "H5'1" SING N N 33 
XIL "C5'" "H5'2" SING N N 34 
XIL "C6'" "H6'1" SING N N 35 
XIL "C6'" "H6'2" SING N N 36 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
XIL SMILES           ACDLabs              10.04 O=C2NCCC(OC1OCC(O)C(O)C1O)C2O                                                                                                       
XIL InChI            InChI                1.02b InChI=1/C10H17NO7/c12-4-3-17-10(8(15)6(4)13)18-5-1-2-11-9(16)7(5)14/h4-8,10,12-15H,1-3H2,(H,11,16)/t4-,5-,6+,7+,8-,10+/m1/s1/f/h11H 
XIL InChIKey         InChI                1.02b BHZMHPRIYUPDCT-AGQZVVAXDD                                                                                                           
XIL SMILES_CANONICAL CACTVS               3.341 O[C@@H]1CO[C@@H](O[C@@H]2CCNC(=O)[C@H]2O)[C@H](O)[C@H]1O                                                                            
XIL SMILES           CACTVS               3.341 O[CH]1CO[CH](O[CH]2CCNC(=O)[CH]2O)[CH](O)[CH]1O                                                                                     
XIL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CNC(=O)[C@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O                                                                        
XIL SMILES           "OpenEye OEToolkits" 1.5.0 C1CNC(=O)C(C1OC2C(C(C(CO2)O)O)O)O                                                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
XIL "SYSTEMATIC NAME" ACDLabs              10.04 "(3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xylopyranoside"                    
XIL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S,4R)-3-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-piperidin-2-one 
# 
